REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2olt_1_C DATA FIRST_RESID 8 DATA SEQUENCE GVFAKSPIKP LQEHXDKVYD CASLLVPFFE ATITGNWDDA VQIRKQISLA DATA SEQUENCE EKQGDSLKRE IRLTLXXGLF XPVERTDLLE LLTQQDKIAN KAKDISGRVI DATA SEQUENCE GRQLLIPQAL QVPFIAYLQR CIDAVGLAQQ VINELDDLLE AGFRGREVDF DATA SEQUENCE VAKXINELDI IEEDTDDLQI QLRRQLFALE SELNPVDVXF LYKTIEWVGG DATA SEQUENCE LADLAERVGS RLELXLARV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 8 G C 0.000 174.816 174.900 -0.141 0.000 0.946 8 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 9 V N 1.771 121.603 119.914 -0.136 0.000 3.420 9 V HA 0.945 5.066 4.120 0.002 0.000 0.295 9 V C 0.056 176.019 176.094 -0.218 0.000 1.201 9 V CA -1.487 60.690 62.300 -0.206 0.000 0.995 9 V CB 0.715 32.488 31.823 -0.082 0.000 1.244 9 V HN 0.490 nan 8.190 nan 0.000 0.466 10 F N 0.606 120.557 119.950 0.002 0.000 2.368 10 F HA 0.628 5.155 4.527 0.001 0.000 0.315 10 F C 1.071 176.871 175.800 0.001 0.000 1.145 10 F CA -0.242 57.759 58.000 0.002 0.000 1.095 10 F CB 0.909 39.910 39.000 0.002 0.000 1.286 10 F HN 0.684 nan 8.300 nan 0.000 0.530 11 A N 1.430 124.385 122.820 0.226 0.000 2.540 11 A HA 0.415 4.737 4.320 0.002 0.000 0.239 11 A C -0.032 177.607 177.584 0.092 0.000 1.061 11 A CA -0.260 51.845 52.037 0.113 0.000 0.758 11 A CB -0.140 18.909 19.000 0.081 0.000 0.991 11 A HN 0.545 nan 8.150 nan 0.000 0.502 12 K N 1.521 121.956 120.400 0.059 0.000 2.328 12 K HA 0.577 4.898 4.320 0.002 0.000 0.246 12 K C 0.379 176.995 176.600 0.026 0.000 0.955 12 K CA -0.322 55.992 56.287 0.045 0.000 0.817 12 K CB 1.939 34.463 32.500 0.041 0.000 1.208 12 K HN 1.059 nan 8.250 nan 0.000 0.432 13 S N 1.865 117.576 115.700 0.018 0.000 2.568 13 S HA 0.107 4.579 4.470 0.002 0.000 0.282 13 S C -1.380 173.224 174.600 0.006 0.000 1.338 13 S CA -0.984 57.220 58.200 0.007 0.000 1.045 13 S CB 0.403 63.605 63.200 0.002 0.000 0.873 13 S HN 0.488 nan 8.310 nan 0.000 0.516 14 P HA -0.024 nan 4.420 nan 0.000 0.222 14 P C 1.353 178.651 177.300 -0.004 0.000 1.147 14 P CA 0.728 63.826 63.100 -0.003 0.000 0.790 14 P CB -0.123 31.572 31.700 -0.009 0.000 0.780 15 I N -0.813 119.755 120.570 -0.004 0.000 3.059 15 I HA -0.067 4.104 4.170 0.002 0.000 0.270 15 I C 2.644 178.768 176.117 0.011 0.000 1.238 15 I CA 0.749 62.048 61.300 -0.001 0.000 1.478 15 I CB -1.794 36.201 38.000 -0.008 0.000 1.097 15 I HN 0.120 nan 8.210 nan 0.000 0.455 16 K N 1.459 121.867 120.400 0.013 0.000 2.032 16 K HA -0.160 4.161 4.320 0.002 0.000 0.209 16 K C -0.105 176.512 176.600 0.029 0.000 1.048 16 K CA 2.207 58.507 56.287 0.022 0.000 0.927 16 K CB -1.758 30.756 32.500 0.023 0.000 0.712 16 K HN 0.548 nan 8.250 nan 0.000 0.441 17 P HA -0.029 nan 4.420 nan 0.000 0.218 17 P C 1.421 178.752 177.300 0.052 0.000 1.149 17 P CA 1.118 64.239 63.100 0.034 0.000 0.817 17 P CB -0.080 31.631 31.700 0.018 0.000 0.785 18 L N -1.065 120.180 121.223 0.037 0.000 2.093 18 L HA -0.174 4.167 4.340 0.002 0.000 0.208 18 L C 2.622 179.545 176.870 0.088 0.000 1.085 18 L CA 1.526 56.397 54.840 0.052 0.000 0.755 18 L CB -0.797 41.274 42.059 0.021 0.000 0.904 18 L HN -0.042 nan 8.230 nan 0.000 0.435 19 Q N -0.301 119.534 119.800 0.059 0.000 2.084 19 Q HA -0.232 4.110 4.340 0.002 0.000 0.202 19 Q C 2.482 178.518 176.000 0.061 0.000 0.978 19 Q CA 1.986 57.820 55.803 0.052 0.000 0.844 19 Q CB -0.297 28.461 28.738 0.032 0.000 0.898 19 Q HN 0.650 nan 8.270 nan 0.000 0.426 20 E N 1.151 121.391 120.200 0.065 0.000 2.110 20 E HA -0.153 4.198 4.350 0.002 0.000 0.193 20 E C 0.984 177.632 176.600 0.081 0.000 0.988 20 E CA 1.165 57.602 56.400 0.062 0.000 0.804 20 E CB -0.745 28.987 29.700 0.054 0.000 0.745 20 E HN 0.440 nan 8.360 nan 0.000 0.458 24 K N 1.985 122.369 120.400 -0.026 0.000 2.057 24 K HA 0.043 4.365 4.320 0.002 0.000 0.206 24 K C 1.855 178.400 176.600 -0.091 0.000 1.050 24 K CA 1.363 57.611 56.287 -0.065 0.000 0.935 24 K CB -0.490 31.944 32.500 -0.110 0.000 0.715 24 K HN 0.013 nan 8.250 nan 0.000 0.439 25 V N 0.493 120.316 119.914 -0.151 0.000 2.287 25 V HA -0.266 3.855 4.120 0.002 0.000 0.248 25 V C 2.097 178.187 176.094 -0.006 0.000 1.053 25 V CA 2.142 64.374 62.300 -0.113 0.000 1.027 25 V CB -0.686 31.058 31.823 -0.131 0.000 0.646 25 V HN 0.385 nan 8.190 nan 0.000 0.447 26 Y N 1.362 121.622 120.300 -0.067 0.000 2.181 26 Y HA -0.242 4.309 4.550 0.002 0.000 0.288 26 Y C 2.335 178.214 175.900 -0.035 0.000 1.146 26 Y CA 1.982 60.058 58.100 -0.040 0.000 1.164 26 Y CB -0.395 38.048 38.460 -0.029 0.000 0.982 26 Y HN 0.349 nan 8.280 nan 0.000 0.515 27 D N -0.767 119.612 120.400 -0.035 0.000 2.144 27 D HA -0.234 4.407 4.640 0.002 0.000 0.199 27 D C 2.460 178.675 176.300 -0.142 0.000 0.984 27 D CA 1.455 55.390 54.000 -0.108 0.000 0.834 27 D CB -0.951 39.836 40.800 -0.021 0.000 0.955 27 D HN 0.476 nan 8.370 nan 0.000 0.465 28 C N 0.911 120.145 119.300 -0.111 0.000 2.436 28 C HA -0.018 4.443 4.460 0.002 0.000 0.277 28 C C 2.894 177.812 174.990 -0.121 0.000 1.241 28 C CA 1.458 60.414 59.018 -0.104 0.000 1.721 28 C CB -1.056 26.630 27.740 -0.091 0.000 2.043 28 C HN 0.346 nan 8.230 nan 0.000 0.472 29 A N -0.165 122.574 122.820 -0.135 0.000 1.902 29 A HA -0.120 4.201 4.320 0.002 0.000 0.217 29 A C 2.352 179.837 177.584 -0.165 0.000 1.181 29 A CA 2.310 54.272 52.037 -0.125 0.000 0.623 29 A CB -1.070 17.866 19.000 -0.107 0.000 0.818 29 A HN 0.640 nan 8.150 nan 0.000 0.443 30 S N -0.212 115.304 115.700 -0.307 0.000 2.400 30 S HA -0.121 4.351 4.470 0.002 0.000 0.232 30 S C 1.632 176.157 174.600 -0.125 0.000 1.025 30 S CA 1.375 59.393 58.200 -0.304 0.000 0.993 30 S CB -0.456 62.474 63.200 -0.449 0.000 0.808 30 S HN 0.521 nan 8.310 nan 0.000 0.478 31 L N 0.948 122.115 121.223 -0.093 0.000 2.456 31 L HA -0.017 4.324 4.340 0.002 0.000 0.224 31 L C 1.856 178.761 176.870 0.058 0.000 1.148 31 L CA 0.474 55.300 54.840 -0.023 0.000 0.825 31 L CB -0.441 41.595 42.059 -0.039 0.000 0.937 31 L HN 0.316 nan 8.230 nan 0.000 0.450 32 L N -1.399 119.866 121.223 0.071 0.000 2.191 32 L HA -0.186 4.155 4.340 0.002 0.000 0.212 32 L C 2.407 179.510 176.870 0.389 0.000 1.103 32 L CA 0.636 55.621 54.840 0.242 0.000 0.769 32 L CB -0.404 41.811 42.059 0.260 0.000 0.908 32 L HN 0.084 nan 8.230 nan 0.000 0.438 33 V N 0.574 120.613 119.914 0.207 0.000 2.223 33 V HA -0.159 3.962 4.120 0.002 0.000 0.244 33 V C -0.179 176.025 176.094 0.183 0.000 1.045 33 V CA 2.081 64.492 62.300 0.186 0.000 1.000 33 V CB -1.724 30.141 31.823 0.071 0.000 0.635 33 V HN 0.349 nan 8.190 nan 0.000 0.445 34 P HA -0.207 nan 4.420 nan 0.000 0.218 34 P C 1.743 179.088 177.300 0.075 0.000 1.148 34 P CA 1.608 64.753 63.100 0.075 0.000 0.822 34 P CB -0.195 31.532 31.700 0.046 0.000 0.784 35 F N 0.394 120.332 119.950 -0.019 0.000 2.046 35 F HA -0.207 4.321 4.527 0.002 0.000 0.297 35 F C 2.078 177.785 175.800 -0.155 0.000 1.123 35 F CA 1.667 59.598 58.000 -0.115 0.000 1.199 35 F CB -1.118 37.781 39.000 -0.168 0.000 0.972 35 F HN -0.286 nan 8.300 nan 0.000 0.474 36 F N 1.163 121.111 119.950 -0.004 0.000 2.171 36 F HA -0.127 4.401 4.527 0.002 0.000 0.300 36 F C 2.458 178.153 175.800 -0.174 0.000 1.090 36 F CA 1.840 59.774 58.000 -0.110 0.000 1.293 36 F CB -0.894 38.250 39.000 0.241 0.000 1.013 36 F HN 0.065 nan 8.300 nan 0.000 0.486 37 E N -0.110 120.140 120.200 0.083 0.000 2.118 37 E HA -0.243 4.108 4.350 0.002 0.000 0.195 37 E C 2.372 178.887 176.600 -0.141 0.000 0.992 37 E CA 1.041 57.437 56.400 -0.007 0.000 0.804 37 E CB -0.301 29.409 29.700 0.016 0.000 0.741 37 E HN 0.404 nan 8.360 nan 0.000 0.458 38 A N 0.996 123.673 122.820 -0.239 0.000 1.898 38 A HA -0.177 4.144 4.320 0.002 0.000 0.216 38 A C 2.452 179.703 177.584 -0.555 0.000 1.181 38 A CA 1.986 53.820 52.037 -0.339 0.000 0.620 38 A CB -1.051 17.749 19.000 -0.333 0.000 0.819 38 A HN 0.412 nan 8.150 nan 0.000 0.442 39 T N -1.494 112.594 114.554 -0.776 0.000 2.833 39 T HA -0.089 4.262 4.350 0.002 0.000 0.269 39 T C 1.782 176.093 174.700 -0.648 0.000 1.054 39 T CA 1.578 63.002 62.100 -1.126 0.000 1.135 39 T CB -0.558 67.636 68.868 -1.123 0.000 0.869 39 T HN 0.331 nan 8.240 nan 0.000 0.466 40 I N 2.325 122.694 120.570 -0.335 0.000 2.353 40 I HA -0.084 4.087 4.170 0.002 0.000 0.248 40 I C 2.818 178.841 176.117 -0.157 0.000 1.119 40 I CA 1.564 62.763 61.300 -0.168 0.000 1.417 40 I CB -0.448 37.514 38.000 -0.063 0.000 1.078 40 I HN 0.479 nan 8.210 nan 0.000 0.421 41 T N -1.954 112.488 114.554 -0.186 0.000 3.148 41 T HA 0.190 4.542 4.350 0.002 0.000 0.253 41 T C 1.507 176.110 174.700 -0.161 0.000 1.134 41 T CA 0.441 62.458 62.100 -0.139 0.000 1.051 41 T CB 0.077 68.870 68.868 -0.124 0.000 0.959 41 T HN 0.532 nan 8.240 nan 0.000 0.525 42 G N 1.595 110.236 108.800 -0.266 0.000 2.143 42 G HA2 -0.264 3.698 3.960 0.002 0.000 0.248 42 G HA3 -0.264 3.698 3.960 0.002 0.000 0.248 42 G C 0.042 174.777 174.900 -0.275 0.000 0.991 42 G CA -0.027 44.926 45.100 -0.245 0.000 0.689 42 G HN 0.649 nan 8.290 nan 0.000 0.522 43 N N 0.136 118.623 118.700 -0.355 0.000 2.767 43 N HA 0.277 5.018 4.740 0.002 0.000 0.238 43 N C 1.081 176.420 175.510 -0.285 0.000 1.083 43 N CA -0.635 52.282 53.050 -0.221 0.000 0.964 43 N CB -0.041 38.360 38.487 -0.143 0.000 1.252 43 N HN 0.417 nan 8.380 nan 0.000 0.512 44 W N 1.122 122.381 121.300 -0.070 0.000 2.465 44 W HA -0.050 4.611 4.660 0.002 0.000 0.268 44 W C 2.199 178.690 176.519 -0.046 0.000 1.242 44 W CA 1.107 58.408 57.345 -0.074 0.000 1.248 44 W CB -0.194 29.232 29.460 -0.058 0.000 1.118 44 W HN 0.520 nan 8.180 nan 0.000 0.587 45 D N 0.151 120.630 120.400 0.132 0.000 2.117 45 D HA -0.181 4.460 4.640 0.002 0.000 0.198 45 D C 1.423 177.750 176.300 0.046 0.000 0.982 45 D CA 1.795 55.846 54.000 0.085 0.000 0.828 45 D CB -0.629 40.204 40.800 0.055 0.000 0.967 45 D HN 0.098 nan 8.370 nan 0.000 0.464 46 D N 0.041 120.439 120.400 -0.004 0.000 2.144 46 D HA 0.037 4.678 4.640 0.002 0.000 0.200 46 D C 2.588 178.874 176.300 -0.022 0.000 0.978 46 D CA 1.327 55.313 54.000 -0.024 0.000 0.833 46 D CB -0.384 40.379 40.800 -0.062 0.000 0.961 46 D HN 0.445 nan 8.370 nan 0.000 0.470 47 A N 0.929 123.697 122.820 -0.087 0.000 1.908 47 A HA -0.146 4.175 4.320 0.002 0.000 0.218 47 A C 2.541 180.239 177.584 0.190 0.000 1.181 47 A CA 1.173 53.152 52.037 -0.097 0.000 0.627 47 A CB -0.756 17.999 19.000 -0.408 0.000 0.818 47 A HN 0.143 nan 8.150 nan 0.000 0.445 48 V N 0.036 120.051 119.914 0.168 0.000 2.407 48 V HA -0.245 3.876 4.120 0.002 0.000 0.248 48 V C 2.701 178.861 176.094 0.109 0.000 1.055 48 V CA 1.981 64.381 62.300 0.166 0.000 1.049 48 V CB -0.682 31.220 31.823 0.131 0.000 0.662 48 V HN 0.557 nan 8.190 nan 0.000 0.455 49 Q N -0.521 119.327 119.800 0.079 0.000 2.119 49 Q HA -0.050 4.291 4.340 0.002 0.000 0.201 49 Q C 2.232 178.265 176.000 0.055 0.000 0.972 49 Q CA 1.544 57.378 55.803 0.051 0.000 0.847 49 Q CB -0.249 28.509 28.738 0.033 0.000 0.903 49 Q HN 0.597 nan 8.270 nan 0.000 0.433 50 I N 0.298 120.921 120.570 0.088 0.000 2.315 50 I HA -0.240 3.931 4.170 0.002 0.000 0.248 50 I C 2.639 178.799 176.117 0.071 0.000 1.117 50 I CA 0.882 62.242 61.300 0.099 0.000 1.404 50 I CB -0.234 37.859 38.000 0.155 0.000 1.071 50 I HN 0.110 nan 8.210 nan 0.000 0.419 51 R N 1.581 122.141 120.500 0.100 0.000 2.120 51 R HA -0.178 4.164 4.340 0.002 0.000 0.234 51 R C 2.162 178.435 176.300 -0.045 0.000 1.123 51 R CA 1.443 57.507 56.100 -0.059 0.000 0.975 51 R CB -0.027 30.245 30.300 -0.046 0.000 0.866 51 R HN 0.255 nan 8.270 nan 0.000 0.446 52 K N -0.016 120.383 120.400 -0.001 0.000 2.147 52 K HA -0.163 4.158 4.320 0.002 0.000 0.205 52 K C 2.206 178.795 176.600 -0.019 0.000 1.049 52 K CA 1.673 57.954 56.287 -0.009 0.000 0.936 52 K CB 0.000 32.503 32.500 0.006 0.000 0.722 52 K HN 0.393 nan 8.250 nan 0.000 0.446 53 Q N 0.480 120.271 119.800 -0.015 0.000 2.079 53 Q HA -0.096 4.246 4.340 0.002 0.000 0.200 53 Q C 2.153 178.127 176.000 -0.043 0.000 0.974 53 Q CA 1.110 56.900 55.803 -0.021 0.000 0.840 53 Q CB -0.106 28.625 28.738 -0.011 0.000 0.898 53 Q HN 0.325 nan 8.270 nan 0.000 0.430 54 I N 0.454 120.985 120.570 -0.066 0.000 2.142 54 I HA -0.280 3.891 4.170 0.002 0.000 0.240 54 I C 2.294 178.361 176.117 -0.084 0.000 1.078 54 I CA 1.028 62.270 61.300 -0.096 0.000 1.343 54 I CB -0.254 37.646 38.000 -0.167 0.000 1.046 54 I HN 0.077 nan 8.210 nan 0.000 0.405 55 S N 0.775 116.429 115.700 -0.078 0.000 2.383 55 S HA -0.193 4.278 4.470 0.002 0.000 0.229 55 S C 1.881 176.454 174.600 -0.044 0.000 1.030 55 S CA 1.357 59.520 58.200 -0.061 0.000 1.002 55 S CB -0.423 62.746 63.200 -0.052 0.000 0.829 55 S HN 0.304 nan 8.310 nan 0.000 0.467 56 L N 1.866 123.067 121.223 -0.037 0.000 2.027 56 L HA 0.060 4.402 4.340 0.002 0.000 0.206 56 L C 2.365 179.216 176.870 -0.030 0.000 1.074 56 L CA 1.890 56.713 54.840 -0.027 0.000 0.745 56 L CB -1.128 40.918 42.059 -0.021 0.000 0.898 56 L HN 0.229 nan 8.230 nan 0.000 0.433 57 A N -0.883 121.913 122.820 -0.040 0.000 1.902 57 A HA -0.229 4.093 4.320 0.002 0.000 0.217 57 A C 2.318 179.870 177.584 -0.053 0.000 1.181 57 A CA 1.749 53.758 52.037 -0.047 0.000 0.623 57 A CB -0.741 18.225 19.000 -0.056 0.000 0.818 57 A HN 0.567 nan 8.150 nan 0.000 0.443 58 E N 0.351 120.519 120.200 -0.054 0.000 2.072 58 E HA -0.216 4.135 4.350 0.002 0.000 0.191 58 E C 2.019 178.604 176.600 -0.025 0.000 0.985 58 E CA 1.592 57.964 56.400 -0.047 0.000 0.801 58 E CB -0.241 29.429 29.700 -0.050 0.000 0.750 58 E HN 0.680 nan 8.360 nan 0.000 0.452 59 K N 0.242 120.629 120.400 -0.022 0.000 2.057 59 K HA -0.166 4.155 4.320 0.002 0.000 0.207 59 K C 2.299 178.899 176.600 -0.001 0.000 1.049 59 K CA 1.410 57.692 56.287 -0.009 0.000 0.931 59 K CB 0.016 32.509 32.500 -0.012 0.000 0.714 59 K HN 0.102 nan 8.250 nan 0.000 0.440 60 Q N -0.522 119.273 119.800 -0.008 0.000 2.084 60 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 60 Q C 2.146 178.152 176.000 0.009 0.000 0.978 60 Q CA 1.531 57.333 55.803 -0.002 0.000 0.844 60 Q CB -0.230 28.501 28.738 -0.011 0.000 0.898 60 Q HN 0.533 nan 8.270 nan 0.000 0.426 61 G N 0.907 109.697 108.800 -0.017 0.000 2.446 61 G HA2 -0.344 3.617 3.960 0.002 0.000 0.217 61 G HA3 -0.344 3.617 3.960 0.002 0.000 0.217 61 G C 0.949 175.925 174.900 0.127 0.000 1.168 61 G CA 1.240 46.328 45.100 -0.019 0.000 0.771 61 G HN 0.380 nan 8.290 nan 0.000 0.551 62 D N 0.199 120.647 120.400 0.080 0.000 2.149 62 D HA -0.086 4.555 4.640 0.002 0.000 0.198 62 D C 2.616 178.954 176.300 0.065 0.000 0.990 62 D CA 1.493 55.541 54.000 0.079 0.000 0.839 62 D CB -0.068 40.755 40.800 0.038 0.000 0.948 62 D HN 0.270 nan 8.370 nan 0.000 0.460 63 S N -0.692 115.039 115.700 0.052 0.000 2.371 63 S HA -0.024 4.447 4.470 0.002 0.000 0.224 63 S C 2.059 176.690 174.600 0.051 0.000 1.029 63 S CA 0.402 58.626 58.200 0.039 0.000 0.978 63 S CB -0.209 63.007 63.200 0.026 0.000 0.833 63 S HN 0.308 nan 8.310 nan 0.000 0.466 64 L N 1.608 122.882 121.223 0.085 0.000 2.046 64 L HA -0.150 4.191 4.340 0.002 0.000 0.208 64 L C 2.619 179.535 176.870 0.076 0.000 1.077 64 L CA 1.350 56.252 54.840 0.102 0.000 0.747 64 L CB -0.506 41.657 42.059 0.172 0.000 0.896 64 L HN 0.310 nan 8.230 nan 0.000 0.432 65 K N 0.649 121.106 120.400 0.094 0.000 2.026 65 K HA -0.250 4.071 4.320 0.002 0.000 0.208 65 K C 2.354 178.937 176.600 -0.028 0.000 1.048 65 K CA 1.526 57.789 56.287 -0.040 0.000 0.929 65 K CB -0.106 32.388 32.500 -0.009 0.000 0.713 65 K HN 0.137 nan 8.250 nan 0.000 0.439 66 R N 0.648 121.150 120.500 0.003 0.000 2.091 66 R HA -0.201 4.140 4.340 0.002 0.000 0.238 66 R C 2.173 178.470 176.300 -0.005 0.000 1.136 66 R CA 2.053 58.152 56.100 -0.002 0.000 0.959 66 R CB -0.214 30.090 30.300 0.006 0.000 0.856 66 R HN 0.214 nan 8.270 nan 0.000 0.437 67 E N 0.778 120.980 120.200 0.002 0.000 2.051 67 E HA -0.168 4.184 4.350 0.002 0.000 0.192 67 E C 1.888 178.483 176.600 -0.008 0.000 0.991 67 E CA 1.718 58.119 56.400 0.001 0.000 0.799 67 E CB -0.270 29.436 29.700 0.009 0.000 0.748 67 E HN 0.466 nan 8.360 nan 0.000 0.449 68 I N 0.176 120.736 120.570 -0.016 0.000 2.163 68 I HA -0.300 3.871 4.170 0.002 0.000 0.243 68 I C 2.532 178.631 176.117 -0.031 0.000 1.085 68 I CA 1.476 62.759 61.300 -0.029 0.000 1.347 68 I CB -0.268 37.698 38.000 -0.056 0.000 1.044 68 I HN 0.077 nan 8.210 nan 0.000 0.408 69 R N 0.419 120.898 120.500 -0.034 0.000 2.120 69 R HA -0.082 4.260 4.340 0.002 0.000 0.234 69 R C 1.897 178.185 176.300 -0.019 0.000 1.123 69 R CA 1.091 57.174 56.100 -0.029 0.000 0.975 69 R CB -0.188 30.095 30.300 -0.029 0.000 0.866 69 R HN 0.378 nan 8.270 nan 0.000 0.446 70 L N -0.601 120.614 121.223 -0.014 0.000 2.607 70 L HA 0.096 4.437 4.340 0.002 0.000 0.228 70 L C 1.190 178.055 176.870 -0.009 0.000 1.123 70 L CA 0.378 55.212 54.840 -0.010 0.000 0.890 70 L CB 0.374 42.428 42.059 -0.007 0.000 1.103 70 L HN 0.133 nan 8.230 nan 0.000 0.468 71 T N -1.119 113.429 114.554 -0.011 0.000 3.151 71 T HA 0.087 4.438 4.350 0.002 0.000 0.239 71 T C 0.972 175.666 174.700 -0.010 0.000 0.979 71 T CA -0.139 61.955 62.100 -0.009 0.000 1.194 71 T CB 0.171 69.035 68.868 -0.007 0.000 0.982 71 T HN -0.050 nan 8.240 nan 0.000 0.428 76 L N 1.300 122.521 121.223 -0.003 0.000 2.541 76 L HA 0.899 5.241 4.340 0.002 0.000 0.189 76 L C 1.696 178.564 176.870 -0.003 0.000 1.374 76 L CA 0.203 55.041 54.840 -0.003 0.000 2.938 76 L CB -1.041 nan 42.059 nan 0.000 2.789 76 L HN 0.767 nan 8.230 nan 0.000 1.068 80 V N -2.279 117.620 119.914 -0.025 0.000 3.102 80 V HA 0.754 4.875 4.120 0.002 0.000 0.312 80 V C -0.557 175.524 176.094 -0.021 0.000 1.135 80 V CA -0.915 61.368 62.300 -0.027 0.000 1.022 80 V CB 2.719 34.523 31.823 -0.032 0.000 1.056 80 V HN -0.058 nan 8.190 nan 0.000 0.436 81 E N 1.215 121.403 120.200 -0.020 0.000 2.316 81 E HA 0.309 4.660 4.350 0.002 0.000 0.275 81 E C 0.845 177.435 176.600 -0.016 0.000 1.029 81 E CA -0.065 56.325 56.400 -0.016 0.000 0.871 81 E CB 1.492 31.183 29.700 -0.014 0.000 1.022 81 E HN 0.611 nan 8.360 nan 0.000 0.418 82 R N 0.849 121.340 120.500 -0.015 0.000 2.103 82 R HA -0.177 4.164 4.340 0.002 0.000 0.242 82 R C 2.223 178.513 176.300 -0.017 0.000 1.142 82 R CA 2.277 58.367 56.100 -0.016 0.000 0.960 82 R CB -0.424 29.868 30.300 -0.014 0.000 0.858 82 R HN 0.648 nan 8.270 nan 0.000 0.439 83 T N -1.206 113.339 114.554 -0.014 0.000 2.833 83 T HA -0.122 4.229 4.350 0.002 0.000 0.269 83 T C 1.376 176.067 174.700 -0.014 0.000 1.054 83 T CA 1.398 63.490 62.100 -0.014 0.000 1.135 83 T CB -0.173 68.688 68.868 -0.010 0.000 0.869 83 T HN 0.088 nan 8.240 nan 0.000 0.466 84 D N 1.353 121.745 120.400 -0.014 0.000 2.144 84 D HA 0.059 4.701 4.640 0.002 0.000 0.200 84 D C 2.167 178.458 176.300 -0.016 0.000 0.978 84 D CA 0.653 54.645 54.000 -0.013 0.000 0.833 84 D CB -0.251 40.540 40.800 -0.014 0.000 0.961 84 D HN 0.386 nan 8.370 nan 0.000 0.470 85 L N 0.292 121.503 121.223 -0.020 0.000 2.046 85 L HA -0.132 4.210 4.340 0.002 0.000 0.208 85 L C 2.563 179.412 176.870 -0.036 0.000 1.077 85 L CA 0.650 55.475 54.840 -0.026 0.000 0.747 85 L CB -0.358 41.685 42.059 -0.027 0.000 0.896 85 L HN 0.045 nan 8.230 nan 0.000 0.432 86 L N -0.505 120.698 121.223 -0.033 0.000 2.056 86 L HA -0.187 4.154 4.340 0.002 0.000 0.207 86 L C 2.620 179.469 176.870 -0.035 0.000 1.078 86 L CA 1.282 56.098 54.840 -0.040 0.000 0.749 86 L CB -0.471 41.569 42.059 -0.030 0.000 0.901 86 L HN 0.305 nan 8.230 nan 0.000 0.433 87 E N -0.091 120.096 120.200 -0.022 0.000 2.110 87 E HA -0.250 4.102 4.350 0.002 0.000 0.193 87 E C 2.127 178.722 176.600 -0.010 0.000 0.988 87 E CA 0.970 57.362 56.400 -0.013 0.000 0.804 87 E CB -0.136 29.561 29.700 -0.005 0.000 0.745 87 E HN 0.271 nan 8.360 nan 0.000 0.458 88 L N 1.167 122.383 121.223 -0.012 0.000 2.017 88 L HA -0.167 4.175 4.340 0.002 0.000 0.208 88 L C 2.307 179.169 176.870 -0.014 0.000 1.073 88 L CA 1.220 56.059 54.840 -0.002 0.000 0.745 88 L CB -0.522 41.537 42.059 -0.001 0.000 0.894 88 L HN 0.113 nan 8.230 nan 0.000 0.432 89 L N -0.854 120.333 121.223 -0.061 0.000 2.013 89 L HA -0.243 4.098 4.340 0.002 0.000 0.212 89 L C 2.366 179.182 176.870 -0.090 0.000 1.073 89 L CA 2.542 57.293 54.840 -0.149 0.000 0.753 89 L CB -1.211 40.721 42.059 -0.212 0.000 0.890 89 L HN 0.362 nan 8.230 nan 0.000 0.432 90 T N -0.668 113.857 114.554 -0.047 0.000 2.699 90 T HA -0.208 4.143 4.350 0.002 0.000 0.268 90 T C 1.829 176.541 174.700 0.020 0.000 1.036 90 T CA 1.660 63.752 62.100 -0.013 0.000 1.147 90 T CB -0.172 68.691 68.868 -0.008 0.000 0.862 90 T HN 0.419 nan 8.240 nan 0.000 0.446 91 Q N 0.931 120.746 119.800 0.026 0.000 2.083 91 Q HA -0.012 4.330 4.340 0.002 0.000 0.198 91 Q C 2.478 178.522 176.000 0.072 0.000 0.969 91 Q CA 1.229 57.058 55.803 0.043 0.000 0.838 91 Q CB -0.406 28.355 28.738 0.038 0.000 0.900 91 Q HN 0.658 nan 8.270 nan 0.000 0.436 92 Q N 0.605 120.466 119.800 0.101 0.000 2.096 92 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 92 Q C 1.746 177.880 176.000 0.223 0.000 0.982 92 Q CA 1.586 57.494 55.803 0.176 0.000 0.850 92 Q CB -0.174 28.738 28.738 0.290 0.000 0.901 92 Q HN 0.398 nan 8.270 nan 0.000 0.422 93 D N 0.671 121.227 120.400 0.260 0.000 2.149 93 D HA -0.174 4.467 4.640 0.002 0.000 0.198 93 D C 1.494 177.851 176.300 0.095 0.000 0.990 93 D CA 1.269 55.401 54.000 0.220 0.000 0.839 93 D CB 0.133 41.017 40.800 0.139 0.000 0.948 93 D HN 0.068 nan 8.370 nan 0.000 0.460 94 K N -0.282 120.159 120.400 0.068 0.000 2.152 94 K HA -0.108 4.213 4.320 0.002 0.000 0.206 94 K C 2.196 178.812 176.600 0.027 0.000 1.048 94 K CA 1.059 57.368 56.287 0.037 0.000 0.933 94 K CB -0.101 32.419 32.500 0.034 0.000 0.721 94 K HN 0.332 nan 8.250 nan 0.000 0.447 95 I N 0.794 121.387 120.570 0.039 0.000 2.179 95 I HA -0.285 3.886 4.170 0.002 0.000 0.242 95 I C 2.505 178.621 176.117 -0.002 0.000 1.088 95 I CA 1.192 62.506 61.300 0.025 0.000 1.357 95 I CB -0.400 37.623 38.000 0.038 0.000 1.051 95 I HN 0.147 nan 8.210 nan 0.000 0.409 96 A N 0.831 123.645 122.820 -0.010 0.000 1.902 96 A HA -0.201 4.120 4.320 0.002 0.000 0.217 96 A C 2.100 179.659 177.584 -0.042 0.000 1.181 96 A CA 1.748 53.762 52.037 -0.039 0.000 0.623 96 A CB -0.671 18.295 19.000 -0.057 0.000 0.818 96 A HN 0.417 nan 8.150 nan 0.000 0.443 97 N N -0.265 118.419 118.700 -0.026 0.000 2.166 97 N HA -0.155 4.586 4.740 0.002 0.000 0.186 97 N C 1.705 177.175 175.510 -0.067 0.000 1.019 97 N CA 1.613 54.637 53.050 -0.042 0.000 0.856 97 N CB -0.207 38.263 38.487 -0.028 0.000 0.993 97 N HN 0.471 nan 8.380 nan 0.000 0.426 98 K N 1.389 121.758 120.400 -0.052 0.000 2.026 98 K HA 0.038 4.359 4.320 0.002 0.000 0.208 98 K C 1.847 178.405 176.600 -0.069 0.000 1.048 98 K CA 1.304 57.553 56.287 -0.063 0.000 0.929 98 K CB -0.512 31.981 32.500 -0.011 0.000 0.713 98 K HN 0.101 nan 8.250 nan 0.000 0.439 99 A N 0.779 123.566 122.820 -0.055 0.000 1.902 99 A HA -0.197 4.125 4.320 0.002 0.000 0.217 99 A C 2.123 179.624 177.584 -0.138 0.000 1.181 99 A CA 1.950 53.945 52.037 -0.070 0.000 0.623 99 A CB -0.542 18.415 19.000 -0.071 0.000 0.818 99 A HN 0.401 nan 8.150 nan 0.000 0.443 100 K N -0.523 119.798 120.400 -0.132 0.000 2.025 100 K HA -0.185 4.136 4.320 0.002 0.000 0.207 100 K C 1.361 177.859 176.600 -0.169 0.000 1.049 100 K CA 1.648 57.843 56.287 -0.154 0.000 0.933 100 K CB -0.208 32.225 32.500 -0.112 0.000 0.714 100 K HN 0.347 nan 8.250 nan 0.000 0.438 101 D N 0.933 121.235 120.400 -0.163 0.000 2.097 101 D HA -0.163 4.478 4.640 0.002 0.000 0.195 101 D C 1.951 178.104 176.300 -0.245 0.000 0.989 101 D CA 1.235 55.110 54.000 -0.208 0.000 0.827 101 D CB -0.205 40.446 40.800 -0.249 0.000 0.966 101 D HN 0.272 nan 8.370 nan 0.000 0.456 102 I N 1.192 121.639 120.570 -0.204 0.000 2.127 102 I HA -0.307 3.865 4.170 0.002 0.000 0.241 102 I C 2.529 178.631 176.117 -0.026 0.000 1.075 102 I CA 1.536 62.806 61.300 -0.051 0.000 1.334 102 I CB -0.376 37.731 38.000 0.178 0.000 1.040 102 I HN 0.029 nan 8.210 nan 0.000 0.405 103 S N 0.810 116.361 115.700 -0.249 0.000 2.382 103 S HA -0.115 4.357 4.470 0.002 0.000 0.228 103 S C 2.154 176.612 174.600 -0.237 0.000 1.027 103 S CA 1.072 58.901 58.200 -0.618 0.000 0.991 103 S CB -1.295 61.198 63.200 -1.178 0.000 0.823 103 S HN 0.504 nan 8.310 nan 0.000 0.469 104 G N 2.354 111.057 108.800 -0.163 0.000 2.418 104 G HA2 -0.141 3.820 3.960 0.002 0.000 0.217 104 G HA3 -0.141 3.820 3.960 0.002 0.000 0.217 104 G C 1.702 176.596 174.900 -0.009 0.000 1.158 104 G CA 0.374 45.430 45.100 -0.072 0.000 0.771 104 G HN 0.379 nan 8.290 nan 0.000 0.545 105 R N 0.270 120.768 120.500 -0.004 0.000 2.092 105 R HA 0.015 4.356 4.340 0.002 0.000 0.231 105 R C 2.645 179.028 176.300 0.138 0.000 1.119 105 R CA 0.719 56.858 56.100 0.064 0.000 0.970 105 R CB -1.256 29.122 30.300 0.131 0.000 0.864 105 R HN 0.370 nan 8.270 nan 0.000 0.440 106 V N 1.577 121.631 119.914 0.234 0.000 2.307 106 V HA -0.192 3.929 4.120 0.002 0.000 0.245 106 V C 2.433 178.699 176.094 0.287 0.000 1.045 106 V CA 1.308 63.806 62.300 0.330 0.000 1.024 106 V CB -0.391 31.707 31.823 0.459 0.000 0.651 106 V HN 0.094 nan 8.190 nan 0.000 0.449 107 I N 1.248 122.004 120.570 0.310 0.000 2.208 107 I HA -0.173 3.998 4.170 0.002 0.000 0.245 107 I C 2.654 178.755 176.117 -0.028 0.000 1.097 107 I CA 2.014 63.433 61.300 0.199 0.000 1.363 107 I CB -1.942 36.179 38.000 0.202 0.000 1.051 107 I HN 0.383 nan 8.210 nan 0.000 0.413 108 G N 0.753 109.544 108.800 -0.015 0.000 2.440 108 G HA2 -0.245 3.716 3.960 0.002 0.000 0.218 108 G HA3 -0.245 3.716 3.960 0.002 0.000 0.218 108 G C 1.800 176.621 174.900 -0.131 0.000 1.154 108 G CA 0.431 45.489 45.100 -0.070 0.000 0.767 108 G HN 0.376 nan 8.290 nan 0.000 0.552 109 R N -0.370 120.046 120.500 -0.140 0.000 2.362 109 R HA 0.194 4.535 4.340 0.002 0.000 0.227 109 R C 0.379 176.533 176.300 -0.244 0.000 0.905 109 R CA -0.105 55.883 56.100 -0.188 0.000 1.067 109 R CB 0.254 30.429 30.300 -0.208 0.000 1.078 109 R HN 0.308 nan 8.270 nan 0.000 0.516 110 Q N 1.237 120.803 119.800 -0.390 0.000 2.423 110 Q HA -0.184 4.157 4.340 0.002 0.000 0.332 110 Q C -0.669 175.175 176.000 -0.261 0.000 1.355 110 Q CA 0.492 55.768 55.803 -0.878 0.000 0.947 110 Q CB -1.297 26.794 28.738 -1.078 0.000 1.189 110 Q HN 0.438 nan 8.270 nan 0.000 0.418 111 L N 0.463 121.736 121.223 0.083 0.000 2.433 111 L HA 0.264 4.606 4.340 0.002 0.000 0.275 111 L C -0.148 176.914 176.870 0.320 0.000 1.128 111 L CA -0.164 54.785 54.840 0.182 0.000 0.875 111 L CB 0.599 42.776 42.059 0.196 0.000 1.171 111 L HN 0.198 nan 8.230 nan 0.000 0.463 112 L N 7.140 128.492 121.223 0.216 0.000 2.264 112 L HA 0.447 4.788 4.340 0.002 0.000 0.289 112 L C 0.215 177.111 176.870 0.044 0.000 1.044 112 L CA -0.671 54.271 54.840 0.170 0.000 0.807 112 L CB 1.032 43.179 42.059 0.146 0.000 1.192 112 L HN 0.493 nan 8.230 nan 0.000 0.425 113 I N 6.559 127.114 120.570 -0.026 0.000 2.452 113 I HA 0.278 4.449 4.170 0.002 0.000 0.287 113 I C -1.841 174.232 176.117 -0.072 0.000 1.079 113 I CA -2.144 59.074 61.300 -0.138 0.000 1.387 113 I CB 0.722 38.546 38.000 -0.293 0.000 1.404 113 I HN 0.484 nan 8.210 nan 0.000 0.522 114 P HA -0.041 nan 4.420 nan 0.000 0.265 114 P C 0.823 178.104 177.300 -0.032 0.000 1.187 114 P CA 0.115 63.192 63.100 -0.039 0.000 0.766 114 P CB 0.561 32.232 31.700 -0.048 0.000 0.820 115 Q N 3.677 123.466 119.800 -0.018 0.000 2.082 115 Q HA -0.312 4.030 4.340 0.002 0.000 0.211 115 Q C 1.793 177.788 176.000 -0.007 0.000 1.002 115 Q CA 2.584 58.380 55.803 -0.011 0.000 0.868 115 Q CB -0.668 28.066 28.738 -0.007 0.000 0.931 115 Q HN 0.540 nan 8.270 nan 0.000 0.414 116 A N -0.018 122.796 122.820 -0.010 0.000 2.070 116 A HA -0.102 4.220 4.320 0.002 0.000 0.220 116 A C 1.806 179.390 177.584 0.000 0.000 1.159 116 A CA 1.183 53.217 52.037 -0.006 0.000 0.656 116 A CB -0.329 18.664 19.000 -0.011 0.000 0.800 116 A HN 0.482 nan 8.150 nan 0.000 0.453 117 L N -1.415 119.804 121.223 -0.006 0.000 2.585 117 L HA 0.014 4.355 4.340 0.002 0.000 0.226 117 L C 2.368 179.270 176.870 0.054 0.000 1.113 117 L CA 0.096 54.943 54.840 0.011 0.000 0.876 117 L CB -0.228 41.814 42.059 -0.027 0.000 1.072 117 L HN 0.406 nan 8.230 nan 0.000 0.468 118 Q N -0.046 119.775 119.800 0.035 0.000 2.030 118 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 118 Q C 2.341 178.405 176.000 0.108 0.000 0.986 118 Q CA 1.721 57.563 55.803 0.065 0.000 0.843 118 Q CB -0.203 28.552 28.738 0.028 0.000 0.904 118 Q HN 0.312 nan 8.270 nan 0.000 0.420 119 V N 1.660 121.616 119.914 0.069 0.000 2.261 119 V HA -0.194 3.927 4.120 0.002 0.000 0.246 119 V C -0.825 175.313 176.094 0.072 0.000 1.047 119 V CA 2.093 64.429 62.300 0.061 0.000 1.015 119 V CB -1.558 30.287 31.823 0.036 0.000 0.642 119 V HN 0.363 nan 8.190 nan 0.000 0.446 120 P HA -0.194 nan 4.420 nan 0.000 0.218 120 P C 1.749 179.111 177.300 0.103 0.000 1.149 120 P CA 1.530 64.671 63.100 0.067 0.000 0.817 120 P CB -0.164 31.563 31.700 0.045 0.000 0.785 121 F N 1.041 120.990 119.950 -0.002 0.000 2.102 121 F HA -0.162 4.366 4.527 0.002 0.000 0.298 121 F C 2.126 177.933 175.800 0.013 0.000 1.105 121 F CA 1.332 59.334 58.000 0.004 0.000 1.239 121 F CB -0.641 38.321 39.000 -0.065 0.000 0.991 121 F HN -0.299 nan 8.300 nan 0.000 0.474 122 I N 0.735 121.350 120.570 0.075 0.000 2.226 122 I HA -0.255 3.916 4.170 0.002 0.000 0.245 122 I C 2.736 178.802 176.117 -0.086 0.000 1.100 122 I CA 1.433 62.718 61.300 -0.024 0.000 1.374 122 I CB -2.072 35.973 38.000 0.075 0.000 1.057 122 I HN 0.258 nan 8.210 nan 0.000 0.413 123 A N 0.174 122.979 122.820 -0.025 0.000 1.902 123 A HA -0.289 4.033 4.320 0.002 0.000 0.217 123 A C 2.370 179.935 177.584 -0.032 0.000 1.181 123 A CA 1.650 53.677 52.037 -0.016 0.000 0.623 123 A CB -1.132 17.879 19.000 0.019 0.000 0.818 123 A HN 0.471 nan 8.150 nan 0.000 0.443 124 Y N 0.190 120.377 120.300 -0.188 0.000 2.145 124 Y HA -0.153 4.399 4.550 0.002 0.000 0.286 124 Y C 2.013 177.745 175.900 -0.280 0.000 1.145 124 Y CA 1.745 59.715 58.100 -0.216 0.000 1.148 124 Y CB -0.522 37.792 38.460 -0.242 0.000 0.981 124 Y HN 0.244 nan 8.280 nan 0.000 0.507 125 L N 0.830 121.726 121.223 -0.546 0.000 2.012 125 L HA -0.217 4.124 4.340 0.002 0.000 0.210 125 L C 2.377 179.051 176.870 -0.327 0.000 1.073 125 L CA 2.490 56.983 54.840 -0.578 0.000 0.748 125 L CB -1.279 40.415 42.059 -0.608 0.000 0.891 125 L HN 0.402 nan 8.230 nan 0.000 0.431 126 Q N -0.387 119.286 119.800 -0.212 0.000 2.124 126 Q HA -0.248 4.094 4.340 0.002 0.000 0.202 126 Q C 2.401 178.334 176.000 -0.112 0.000 0.977 126 Q CA 1.838 57.570 55.803 -0.118 0.000 0.850 126 Q CB -0.249 28.450 28.738 -0.064 0.000 0.901 126 Q HN 0.415 nan 8.270 nan 0.000 0.429 127 R N -1.094 119.322 120.500 -0.140 0.000 2.092 127 R HA -0.008 4.334 4.340 0.002 0.000 0.231 127 R C 2.214 178.427 176.300 -0.145 0.000 1.119 127 R CA 1.469 57.505 56.100 -0.107 0.000 0.970 127 R CB -0.778 29.478 30.300 -0.073 0.000 0.864 127 R HN 0.412 nan 8.270 nan 0.000 0.440 128 C N -0.329 118.807 119.300 -0.274 0.000 2.429 128 C HA 0.003 4.465 4.460 0.002 0.000 0.277 128 C C 2.428 177.347 174.990 -0.119 0.000 1.262 128 C CA 0.489 59.359 59.018 -0.247 0.000 1.733 128 C CB -0.822 26.678 27.740 -0.399 0.000 2.010 128 C HN 0.485 nan 8.230 nan 0.000 0.483 129 I N 1.139 121.644 120.570 -0.107 0.000 2.286 129 I HA -0.190 3.981 4.170 0.002 0.000 0.248 129 I C 2.035 178.199 176.117 0.078 0.000 1.115 129 I CA 1.429 62.712 61.300 -0.027 0.000 1.392 129 I CB -0.543 37.413 38.000 -0.073 0.000 1.065 129 I HN 0.344 nan 8.210 nan 0.000 0.418 130 D N 1.164 121.585 120.400 0.035 0.000 2.182 130 D HA -0.164 4.477 4.640 0.002 0.000 0.201 130 D C 2.265 178.587 176.300 0.036 0.000 0.986 130 D CA 1.489 55.522 54.000 0.055 0.000 0.847 130 D CB -0.131 40.676 40.800 0.011 0.000 0.942 130 D HN 0.369 nan 8.370 nan 0.000 0.467 131 A N 0.639 123.465 122.820 0.010 0.000 1.902 131 A HA -0.141 4.180 4.320 0.002 0.000 0.217 131 A C 2.537 180.138 177.584 0.028 0.000 1.181 131 A CA 1.191 53.230 52.037 0.004 0.000 0.623 131 A CB -0.705 18.289 19.000 -0.011 0.000 0.818 131 A HN 0.155 nan 8.150 nan 0.000 0.443 132 V N 0.020 119.980 119.914 0.076 0.000 2.343 132 V HA -0.190 3.931 4.120 0.002 0.000 0.247 132 V C 2.816 178.965 176.094 0.091 0.000 1.051 132 V CA 1.876 64.253 62.300 0.128 0.000 1.036 132 V CB -1.538 30.412 31.823 0.211 0.000 0.654 132 V HN 0.614 nan 8.190 nan 0.000 0.451 133 G N 0.024 108.884 108.800 0.099 0.000 2.440 133 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 133 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 133 G C 1.587 176.379 174.900 -0.179 0.000 1.154 133 G CA 1.260 46.228 45.100 -0.219 0.000 0.767 133 G HN 0.467 nan 8.290 nan 0.000 0.552 134 L N 1.257 122.432 121.223 -0.079 0.000 2.093 134 L HA 0.224 4.565 4.340 0.002 0.000 0.208 134 L C 3.033 179.861 176.870 -0.070 0.000 1.085 134 L CA 2.030 56.824 54.840 -0.078 0.000 0.755 134 L CB -0.711 41.315 42.059 -0.055 0.000 0.904 134 L HN 0.225 nan 8.230 nan 0.000 0.435 135 A N -0.885 121.910 122.820 -0.042 0.000 1.883 135 A HA -0.310 4.011 4.320 0.002 0.000 0.217 135 A C 2.342 179.906 177.584 -0.032 0.000 1.186 135 A CA 1.952 53.979 52.037 -0.016 0.000 0.624 135 A CB -0.813 18.196 19.000 0.015 0.000 0.822 135 A HN 0.665 nan 8.150 nan 0.000 0.444 136 Q N -0.636 119.112 119.800 -0.086 0.000 2.096 136 Q HA -0.299 4.042 4.340 0.002 0.000 0.204 136 Q C 2.317 178.256 176.000 -0.102 0.000 0.982 136 Q CA 2.049 57.780 55.803 -0.121 0.000 0.850 136 Q CB -0.207 28.353 28.738 -0.296 0.000 0.901 136 Q HN 0.848 nan 8.270 nan 0.000 0.422 137 Q N 0.098 119.824 119.800 -0.123 0.000 2.050 137 Q HA -0.166 4.176 4.340 0.002 0.000 0.202 137 Q C 2.056 178.030 176.000 -0.044 0.000 0.980 137 Q CA 2.392 58.138 55.803 -0.094 0.000 0.840 137 Q CB -0.209 28.463 28.738 -0.110 0.000 0.898 137 Q HN 0.438 nan 8.270 nan 0.000 0.424 138 V N -1.628 118.265 119.914 -0.034 0.000 2.427 138 V HA -0.151 3.971 4.120 0.002 0.000 0.248 138 V C 2.378 178.566 176.094 0.158 0.000 1.051 138 V CA 1.446 63.767 62.300 0.037 0.000 1.048 138 V CB -0.851 30.974 31.823 0.004 0.000 0.666 138 V HN 0.345 nan 8.190 nan 0.000 0.456 139 I N 1.440 122.058 120.570 0.081 0.000 2.394 139 I HA -0.117 4.055 4.170 0.002 0.000 0.251 139 I C 2.598 178.750 176.117 0.058 0.000 1.136 139 I CA 1.708 63.051 61.300 0.072 0.000 1.425 139 I CB -1.814 36.213 38.000 0.046 0.000 1.079 139 I HN 0.558 nan 8.210 nan 0.000 0.425 140 N N 0.069 118.792 118.700 0.039 0.000 2.250 140 N HA -0.134 4.608 4.740 0.002 0.000 0.181 140 N C 1.888 177.429 175.510 0.052 0.000 1.017 140 N CA 1.015 54.081 53.050 0.027 0.000 0.866 140 N CB -0.367 38.119 38.487 -0.002 0.000 0.985 140 N HN 0.568 nan 8.380 nan 0.000 0.429 141 E N 0.232 120.489 120.200 0.094 0.000 2.338 141 E HA -0.070 4.281 4.350 0.002 0.000 0.197 141 E C 1.622 178.351 176.600 0.216 0.000 1.007 141 E CA 0.081 56.576 56.400 0.158 0.000 0.849 141 E CB 0.029 29.835 29.700 0.177 0.000 0.774 141 E HN 0.078 nan 8.360 nan 0.000 0.506 142 L N 1.012 122.327 121.223 0.154 0.000 2.131 142 L HA -0.176 4.165 4.340 0.002 0.000 0.210 142 L C 1.351 178.181 176.870 -0.066 0.000 1.092 142 L CA 1.660 56.484 54.840 -0.026 0.000 0.759 142 L CB -0.168 41.870 42.059 -0.034 0.000 0.903 142 L HN 0.052 nan 8.230 nan 0.000 0.435 143 D N -0.293 120.097 120.400 -0.018 0.000 2.149 143 D HA -0.200 4.441 4.640 0.002 0.000 0.198 143 D C 1.874 178.151 176.300 -0.038 0.000 0.990 143 D CA 1.489 55.473 54.000 -0.027 0.000 0.839 143 D CB -0.303 40.493 40.800 -0.007 0.000 0.948 143 D HN 0.435 nan 8.370 nan 0.000 0.460 144 D N 0.135 120.523 120.400 -0.020 0.000 2.116 144 D HA -0.115 4.526 4.640 0.002 0.000 0.193 144 D C 2.492 178.743 176.300 -0.082 0.000 0.998 144 D CA 0.619 54.603 54.000 -0.026 0.000 0.836 144 D CB -0.408 40.402 40.800 0.016 0.000 0.951 144 D HN 0.252 nan 8.370 nan 0.000 0.449 145 L N -0.375 120.765 121.223 -0.137 0.000 2.093 145 L HA -0.055 4.286 4.340 0.002 0.000 0.208 145 L C 2.639 179.403 176.870 -0.176 0.000 1.085 145 L CA 0.920 55.626 54.840 -0.224 0.000 0.755 145 L CB -0.309 41.519 42.059 -0.384 0.000 0.904 145 L HN 0.219 nan 8.230 nan 0.000 0.435 146 L N -0.922 120.218 121.223 -0.137 0.000 2.044 146 L HA -0.179 4.162 4.340 0.002 0.000 0.205 146 L C 2.781 179.614 176.870 -0.063 0.000 1.075 146 L CA 1.090 55.874 54.840 -0.094 0.000 0.747 146 L CB -0.589 41.425 42.059 -0.074 0.000 0.903 146 L HN 0.126 nan 8.230 nan 0.000 0.435 147 E N -0.187 119.982 120.200 -0.052 0.000 2.051 147 E HA -0.116 4.235 4.350 0.002 0.000 0.192 147 E C 1.317 177.904 176.600 -0.023 0.000 0.991 147 E CA 1.079 57.461 56.400 -0.029 0.000 0.799 147 E CB -0.404 29.283 29.700 -0.022 0.000 0.748 147 E HN 0.655 nan 8.360 nan 0.000 0.449 148 A N -0.745 122.049 122.820 -0.044 0.000 3.388 148 A HA 0.668 4.989 4.320 0.002 0.000 0.200 148 A C 1.307 178.827 177.584 -0.106 0.000 1.866 148 A CA 0.357 52.376 52.037 -0.030 0.000 1.898 148 A CB -0.298 18.686 19.000 -0.026 0.000 1.383 148 A HN 1.125 nan 8.150 nan 0.000 0.410 149 G N -1.845 106.761 108.800 -0.323 0.000 2.778 149 G HA2 0.368 4.329 3.960 0.002 0.000 0.686 149 G HA3 0.368 4.329 3.960 0.002 0.000 0.686 149 G C -0.605 174.079 174.900 -0.360 0.000 1.309 149 G CA -0.033 44.759 45.100 -0.514 0.000 0.904 149 G HN 2.124 nan 8.290 nan 0.000 0.593 150 F N -2.547 117.390 119.950 -0.021 0.000 2.708 150 F HA 0.825 5.353 4.527 0.002 0.000 0.309 150 F C 0.069 175.862 175.800 -0.012 0.000 1.120 150 F CA -0.950 57.041 58.000 -0.016 0.000 0.978 150 F CB 0.231 39.225 39.000 -0.010 0.000 1.283 150 F HN 1.592 nan 8.300 nan 0.000 0.439 151 R N 0.944 121.566 120.500 0.203 0.000 3.209 151 R HA 0.388 4.729 4.340 0.002 0.000 0.307 151 R C 1.052 177.454 176.300 0.169 0.000 0.723 151 R CA 1.550 57.726 56.100 0.125 0.000 1.087 151 R CB -1.904 28.452 30.300 0.093 0.000 0.904 151 R HN 2.588 nan 8.270 nan 0.000 0.383 152 G N -0.229 108.629 108.800 0.097 0.000 2.796 152 G HA2 -0.237 3.725 3.960 0.002 0.000 0.198 152 G HA3 -0.237 3.725 3.960 0.002 0.000 0.198 152 G C 1.356 176.285 174.900 0.048 0.000 1.062 152 G CA 0.676 45.837 45.100 0.102 0.000 0.752 152 G HN 0.979 nan 8.290 nan 0.000 0.487 153 R N 1.083 121.551 120.500 -0.054 0.000 2.148 153 R HA 0.130 4.471 4.340 0.002 0.000 0.227 153 R C 2.759 179.025 176.300 -0.058 0.000 1.103 153 R CA 2.172 58.187 56.100 -0.142 0.000 0.983 153 R CB -0.832 29.176 30.300 -0.488 0.000 0.874 153 R HN 0.592 nan 8.270 nan 0.000 0.451 154 E N -0.453 119.704 120.200 -0.072 0.000 2.118 154 E HA -0.111 4.240 4.350 0.002 0.000 0.195 154 E C 2.175 178.813 176.600 0.062 0.000 0.992 154 E CA 1.420 57.794 56.400 -0.043 0.000 0.804 154 E CB -0.736 28.925 29.700 -0.064 0.000 0.741 154 E HN 0.518 nan 8.360 nan 0.000 0.458 155 V N 1.249 121.194 119.914 0.051 0.000 2.358 155 V HA -0.201 3.920 4.120 0.002 0.000 0.246 155 V C 2.627 178.767 176.094 0.076 0.000 1.047 155 V CA 2.264 64.601 62.300 0.062 0.000 1.035 155 V CB -1.347 30.503 31.823 0.045 0.000 0.658 155 V HN 0.682 nan 8.190 nan 0.000 0.452 156 D N -0.887 119.558 120.400 0.075 0.000 2.144 156 D HA -0.277 4.365 4.640 0.002 0.000 0.199 156 D C 1.964 178.313 176.300 0.081 0.000 0.984 156 D CA 1.457 55.495 54.000 0.063 0.000 0.834 156 D CB -0.510 40.321 40.800 0.052 0.000 0.955 156 D HN 0.418 nan 8.370 nan 0.000 0.465 157 F N 0.791 120.719 119.950 -0.037 0.000 2.102 157 F HA -0.096 4.432 4.527 0.002 0.000 0.298 157 F C 2.558 178.341 175.800 -0.028 0.000 1.105 157 F CA 1.637 59.614 58.000 -0.039 0.000 1.239 157 F CB -0.161 38.809 39.000 -0.052 0.000 0.991 157 F HN 0.102 nan 8.300 nan 0.000 0.474 158 V N 0.392 120.456 119.914 0.249 0.000 2.358 158 V HA -0.278 3.843 4.120 0.002 0.000 0.246 158 V C 2.717 178.820 176.094 0.015 0.000 1.047 158 V CA 1.684 64.062 62.300 0.131 0.000 1.035 158 V CB -1.487 30.415 31.823 0.132 0.000 0.658 158 V HN 0.483 nan 8.190 nan 0.000 0.452 159 A N -0.267 122.562 122.820 0.015 0.000 1.908 159 A HA -0.201 4.120 4.320 0.002 0.000 0.218 159 A C 1.679 179.235 177.584 -0.047 0.000 1.181 159 A CA 1.509 53.540 52.037 -0.009 0.000 0.627 159 A CB -0.313 18.689 19.000 0.003 0.000 0.818 159 A HN 0.553 nan 8.150 nan 0.000 0.445 163 N N 2.019 120.694 118.700 -0.043 0.000 2.104 163 N HA -0.160 4.581 4.740 0.002 0.000 0.190 163 N C 1.446 176.932 175.510 -0.040 0.000 1.024 163 N CA 1.829 54.857 53.050 -0.037 0.000 0.853 163 N CB -0.117 38.347 38.487 -0.039 0.000 1.008 163 N HN 0.491 nan 8.380 nan 0.000 0.424 164 E N 0.336 120.502 120.200 -0.057 0.000 2.106 164 E HA -0.094 4.257 4.350 0.002 0.000 0.192 164 E C 2.045 178.619 176.600 -0.042 0.000 0.984 164 E CA 0.519 56.886 56.400 -0.055 0.000 0.806 164 E CB -0.221 29.431 29.700 -0.079 0.000 0.750 164 E HN 0.106 nan 8.360 nan 0.000 0.458 165 L N 1.377 122.576 121.223 -0.040 0.000 2.056 165 L HA -0.139 4.203 4.340 0.002 0.000 0.207 165 L C 1.683 178.544 176.870 -0.015 0.000 1.078 165 L CA 2.040 56.865 54.840 -0.025 0.000 0.749 165 L CB -0.770 41.277 42.059 -0.021 0.000 0.901 165 L HN 0.182 nan 8.230 nan 0.000 0.433 166 D N -0.283 120.108 120.400 -0.015 0.000 2.123 166 D HA -0.163 4.478 4.640 0.002 0.000 0.196 166 D C 2.311 178.607 176.300 -0.007 0.000 0.992 166 D CA 1.852 55.847 54.000 -0.008 0.000 0.833 166 D CB -0.471 40.324 40.800 -0.009 0.000 0.954 166 D HN 0.451 nan 8.370 nan 0.000 0.455 167 I N 0.738 121.301 120.570 -0.012 0.000 2.179 167 I HA -0.189 3.983 4.170 0.002 0.000 0.242 167 I C 2.599 178.713 176.117 -0.006 0.000 1.088 167 I CA 0.573 61.867 61.300 -0.010 0.000 1.357 167 I CB -0.814 37.177 38.000 -0.016 0.000 1.051 167 I HN 0.147 nan 8.210 nan 0.000 0.409 168 I N -0.263 120.301 120.570 -0.010 0.000 2.252 168 I HA -0.250 3.921 4.170 0.002 0.000 0.245 168 I C 2.666 178.784 176.117 0.003 0.000 1.102 168 I CA 1.677 62.973 61.300 -0.007 0.000 1.385 168 I CB -0.589 37.402 38.000 -0.014 0.000 1.064 168 I HN 0.359 nan 8.210 nan 0.000 0.414 169 E N 0.312 120.515 120.200 0.005 0.000 2.085 169 E HA -0.253 4.098 4.350 0.002 0.000 0.194 169 E C 2.168 178.782 176.600 0.023 0.000 0.994 169 E CA 1.613 58.023 56.400 0.016 0.000 0.801 169 E CB -0.096 29.612 29.700 0.013 0.000 0.743 169 E HN 0.329 nan 8.360 nan 0.000 0.453 170 E N 0.962 121.170 120.200 0.015 0.000 2.058 170 E HA -0.214 4.137 4.350 0.002 0.000 0.194 170 E C 1.539 178.153 176.600 0.023 0.000 0.997 170 E CA 1.794 58.204 56.400 0.015 0.000 0.801 170 E CB -0.362 29.343 29.700 0.008 0.000 0.746 170 E HN 0.314 nan 8.360 nan 0.000 0.450 171 D N -0.261 120.152 120.400 0.022 0.000 2.097 171 D HA -0.127 4.514 4.640 0.002 0.000 0.195 171 D C 2.341 178.676 176.300 0.058 0.000 0.989 171 D CA 2.444 56.462 54.000 0.030 0.000 0.827 171 D CB -0.948 39.863 40.800 0.020 0.000 0.966 171 D HN 0.632 nan 8.370 nan 0.000 0.456 172 T N -1.593 113.001 114.554 0.067 0.000 2.821 172 T HA -0.132 4.219 4.350 0.002 0.000 0.267 172 T C 1.775 176.573 174.700 0.164 0.000 1.046 172 T CA 1.617 63.800 62.100 0.138 0.000 1.139 172 T CB -0.692 68.227 68.868 0.086 0.000 0.871 172 T HN -0.036 nan 8.240 nan 0.000 0.454 173 D N 1.662 122.116 120.400 0.090 0.000 2.117 173 D HA -0.098 4.543 4.640 0.002 0.000 0.197 173 D C 2.065 178.384 176.300 0.032 0.000 0.987 173 D CA 1.237 55.272 54.000 0.058 0.000 0.829 173 D CB -0.595 40.227 40.800 0.036 0.000 0.961 173 D HN 0.580 nan 8.370 nan 0.000 0.460 174 D N 0.108 120.526 120.400 0.031 0.000 2.097 174 D HA -0.051 4.591 4.640 0.002 0.000 0.195 174 D C 2.248 178.551 176.300 0.006 0.000 0.989 174 D CA 0.580 54.589 54.000 0.015 0.000 0.827 174 D CB -0.494 40.316 40.800 0.018 0.000 0.966 174 D HN 0.288 nan 8.370 nan 0.000 0.456 175 L N 0.407 121.649 121.223 0.033 0.000 2.141 175 L HA -0.161 4.180 4.340 0.002 0.000 0.209 175 L C 2.582 179.368 176.870 -0.140 0.000 1.094 175 L CA 0.948 55.796 54.840 0.014 0.000 0.763 175 L CB -0.281 41.860 42.059 0.137 0.000 0.908 175 L HN 0.049 nan 8.230 nan 0.000 0.437 176 Q N -0.017 119.672 119.800 -0.184 0.000 2.079 176 Q HA -0.185 4.157 4.340 0.002 0.000 0.200 176 Q C 2.461 178.344 176.000 -0.195 0.000 0.974 176 Q CA 1.736 57.303 55.803 -0.394 0.000 0.840 176 Q CB 0.132 28.753 28.738 -0.195 0.000 0.898 176 Q HN 0.366 nan 8.270 nan 0.000 0.430 177 I N -0.114 120.400 120.570 -0.092 0.000 2.142 177 I HA -0.261 3.910 4.170 0.002 0.000 0.240 177 I C 2.611 178.704 176.117 -0.041 0.000 1.078 177 I CA 1.626 62.895 61.300 -0.052 0.000 1.343 177 I CB -1.635 36.347 38.000 -0.028 0.000 1.046 177 I HN 0.451 nan 8.210 nan 0.000 0.405 178 Q N 0.022 119.797 119.800 -0.041 0.000 2.077 178 Q HA -0.272 4.069 4.340 0.002 0.000 0.206 178 Q C 2.288 178.270 176.000 -0.030 0.000 0.989 178 Q CA 2.307 58.096 55.803 -0.023 0.000 0.853 178 Q CB -0.993 27.734 28.738 -0.018 0.000 0.907 178 Q HN 0.675 nan 8.270 nan 0.000 0.418 179 L N 0.419 121.595 121.223 -0.079 0.000 2.056 179 L HA 0.024 4.366 4.340 0.002 0.000 0.207 179 L C 2.633 179.469 176.870 -0.057 0.000 1.078 179 L CA 2.127 56.916 54.840 -0.085 0.000 0.749 179 L CB -0.575 41.368 42.059 -0.193 0.000 0.901 179 L HN 0.280 nan 8.230 nan 0.000 0.433 180 R N -1.178 119.300 120.500 -0.037 0.000 2.092 180 R HA -0.132 4.209 4.340 0.002 0.000 0.231 180 R C 2.401 178.781 176.300 0.132 0.000 1.119 180 R CA 1.288 57.435 56.100 0.078 0.000 0.970 180 R CB -0.349 30.017 30.300 0.111 0.000 0.864 180 R HN 0.326 nan 8.270 nan 0.000 0.440 181 R N 1.171 121.722 120.500 0.084 0.000 2.081 181 R HA -0.169 4.172 4.340 0.002 0.000 0.235 181 R C 1.980 178.366 176.300 0.143 0.000 1.131 181 R CA 1.684 57.865 56.100 0.134 0.000 0.960 181 R CB 0.020 30.364 30.300 0.074 0.000 0.856 181 R HN 0.308 nan 8.270 nan 0.000 0.436 182 Q N 0.128 119.968 119.800 0.066 0.000 2.119 182 Q HA -0.155 4.187 4.340 0.002 0.000 0.201 182 Q C 2.123 178.137 176.000 0.022 0.000 0.972 182 Q CA 1.137 56.961 55.803 0.034 0.000 0.847 182 Q CB -0.098 28.644 28.738 0.007 0.000 0.903 182 Q HN 0.239 nan 8.270 nan 0.000 0.433 183 L N 0.222 121.447 121.223 0.004 0.000 2.017 183 L HA -0.154 4.187 4.340 0.002 0.000 0.208 183 L C 2.024 178.935 176.870 0.068 0.000 1.073 183 L CA 1.620 56.422 54.840 -0.063 0.000 0.745 183 L CB -0.733 41.146 42.059 -0.300 0.000 0.894 183 L HN 0.152 nan 8.230 nan 0.000 0.432 184 F N 0.656 120.634 119.950 0.046 0.000 2.126 184 F HA -0.202 4.326 4.527 0.002 0.000 0.299 184 F C 2.283 178.109 175.800 0.043 0.000 1.096 184 F CA 1.473 59.534 58.000 0.102 0.000 1.255 184 F CB -0.794 38.272 39.000 0.111 0.000 0.997 184 F HN 0.164 nan 8.300 nan 0.000 0.479 185 A N -0.017 122.757 122.820 -0.077 0.000 2.019 185 A HA -0.081 4.240 4.320 0.002 0.000 0.219 185 A C 2.235 179.741 177.584 -0.129 0.000 1.164 185 A CA 1.553 53.495 52.037 -0.159 0.000 0.644 185 A CB -0.924 18.044 19.000 -0.052 0.000 0.805 185 A HN 0.493 nan 8.150 nan 0.000 0.449 186 L N -1.230 119.946 121.223 -0.078 0.000 2.529 186 L HA 0.012 4.353 4.340 0.002 0.000 0.223 186 L C 2.098 178.934 176.870 -0.057 0.000 1.113 186 L CA 0.251 55.054 54.840 -0.062 0.000 0.861 186 L CB -0.317 41.713 42.059 -0.048 0.000 1.012 186 L HN 0.450 nan 8.230 nan 0.000 0.461 187 E N 0.554 120.721 120.200 -0.055 0.000 2.114 187 E HA -0.268 4.083 4.350 0.002 0.000 0.199 187 E C 2.150 178.736 176.600 -0.024 0.000 1.008 187 E CA 1.888 58.279 56.400 -0.015 0.000 0.810 187 E CB -0.052 29.664 29.700 0.026 0.000 0.739 187 E HN 0.521 nan 8.360 nan 0.000 0.456 188 S N 0.543 116.209 115.700 -0.056 0.000 2.469 188 S HA -0.139 4.332 4.470 0.002 0.000 0.238 188 S C 1.455 176.037 174.600 -0.029 0.000 0.998 188 S CA 0.874 59.047 58.200 -0.044 0.000 0.957 188 S CB -0.121 63.041 63.200 -0.064 0.000 0.764 188 S HN 0.270 nan 8.310 nan 0.000 0.514 189 E N 0.386 120.568 120.200 -0.029 0.000 2.479 189 E HA 0.309 4.660 4.350 0.002 0.000 0.193 189 E C -0.029 176.564 176.600 -0.011 0.000 1.049 189 E CA 0.029 56.417 56.400 -0.021 0.000 0.870 189 E CB 0.144 29.829 29.700 -0.024 0.000 0.944 189 E HN 0.533 nan 8.360 nan 0.000 0.492 190 L N 0.535 121.754 121.223 -0.006 0.000 2.301 190 L HA 0.322 4.663 4.340 0.002 0.000 0.264 190 L C 0.157 177.037 176.870 0.016 0.000 1.016 190 L CA -1.199 53.643 54.840 0.004 0.000 0.821 190 L CB 1.259 43.319 42.059 0.001 0.000 1.346 190 L HN -0.043 nan 8.230 nan 0.000 0.429 191 N N 2.318 121.032 118.700 0.024 0.000 2.513 191 N HA 0.083 4.824 4.740 0.002 0.000 0.268 191 N C -1.840 173.701 175.510 0.053 0.000 1.180 191 N CA -1.152 51.919 53.050 0.035 0.000 0.948 191 N CB 1.649 40.157 38.487 0.036 0.000 1.083 191 N HN 0.355 nan 8.380 nan 0.000 0.455 192 P HA -0.115 nan 4.420 nan 0.000 0.218 192 P C 1.436 178.791 177.300 0.091 0.000 1.149 192 P CA 0.808 63.949 63.100 0.068 0.000 0.817 192 P CB 0.359 32.091 31.700 0.054 0.000 0.785 193 V N 1.145 121.126 119.914 0.110 0.000 2.358 193 V HA -0.195 3.926 4.120 0.002 0.000 0.246 193 V C 2.227 178.478 176.094 0.261 0.000 1.047 193 V CA 2.218 64.629 62.300 0.185 0.000 1.035 193 V CB -1.337 30.605 31.823 0.200 0.000 0.658 193 V HN 0.050 nan 8.190 nan 0.000 0.452 194 D N 0.097 120.603 120.400 0.177 0.000 2.123 194 D HA -0.077 4.565 4.640 0.002 0.000 0.196 194 D C 1.247 177.627 176.300 0.133 0.000 0.992 194 D CA 0.709 54.806 54.000 0.162 0.000 0.833 194 D CB -0.480 40.368 40.800 0.081 0.000 0.954 194 D HN 0.280 nan 8.370 nan 0.000 0.455 198 L N -0.580 120.670 121.223 0.045 0.000 2.027 198 L HA -0.187 4.155 4.340 0.002 0.000 0.206 198 L C 2.077 178.851 176.870 -0.159 0.000 1.074 198 L CA 1.783 56.569 54.840 -0.090 0.000 0.745 198 L CB -0.569 41.375 42.059 -0.191 0.000 0.898 198 L HN 0.175 nan 8.230 nan 0.000 0.433 199 Y N 0.142 120.385 120.300 -0.096 0.000 2.165 199 Y HA -0.242 4.309 4.550 0.002 0.000 0.286 199 Y C 2.673 178.426 175.900 -0.245 0.000 1.155 199 Y CA 1.176 59.195 58.100 -0.135 0.000 1.164 199 Y CB -0.305 38.076 38.460 -0.133 0.000 0.978 199 Y HN 0.001 nan 8.280 nan 0.000 0.513 200 K N -0.433 119.810 120.400 -0.261 0.000 2.057 200 K HA -0.129 4.193 4.320 0.002 0.000 0.207 200 K C 2.021 178.076 176.600 -0.908 0.000 1.049 200 K CA 1.711 57.558 56.287 -0.734 0.000 0.931 200 K CB -0.652 31.244 32.500 -1.006 0.000 0.714 200 K HN 0.297 nan 8.250 nan 0.000 0.440 201 T N 1.957 116.270 114.554 -0.401 0.000 2.708 201 T HA -0.093 4.258 4.350 0.002 0.000 0.266 201 T C 2.028 176.873 174.700 0.240 0.000 1.037 201 T CA 1.139 63.291 62.100 0.086 0.000 1.146 201 T CB -0.168 68.843 68.868 0.238 0.000 0.865 201 T HN 0.146 nan 8.240 nan 0.000 0.435 202 I N 0.884 121.555 120.570 0.168 0.000 2.208 202 I HA -0.193 3.978 4.170 0.002 0.000 0.245 202 I C 2.745 179.008 176.117 0.242 0.000 1.097 202 I CA 1.476 62.926 61.300 0.251 0.000 1.363 202 I CB -0.349 37.696 38.000 0.076 0.000 1.051 202 I HN 0.362 nan 8.210 nan 0.000 0.413 203 E N 0.600 120.846 120.200 0.076 0.000 2.047 203 E HA -0.236 4.115 4.350 0.002 0.000 0.191 203 E C 2.197 178.923 176.600 0.210 0.000 0.987 203 E CA 1.385 57.831 56.400 0.077 0.000 0.799 203 E CB -0.108 29.550 29.700 -0.070 0.000 0.752 203 E HN 0.423 nan 8.360 nan 0.000 0.449 204 W N 0.613 122.019 121.300 0.177 0.000 2.338 204 W HA -0.138 4.523 4.660 0.002 0.000 0.304 204 W C 2.267 178.869 176.519 0.138 0.000 1.212 204 W CA 0.459 57.897 57.345 0.155 0.000 1.264 204 W CB -1.097 28.472 29.460 0.182 0.000 1.142 204 W HN 0.068 nan 8.180 nan 0.000 0.512 205 V N 0.748 120.900 119.914 0.397 0.000 2.295 205 V HA -0.207 3.914 4.120 0.002 0.000 0.246 205 V C 2.608 178.735 176.094 0.054 0.000 1.049 205 V CA 2.270 64.681 62.300 0.185 0.000 1.024 205 V CB -1.544 30.336 31.823 0.094 0.000 0.648 205 V HN 0.243 nan 8.190 nan 0.000 0.447 206 G N 0.090 108.987 108.800 0.161 0.000 2.469 206 G HA2 -0.215 3.746 3.960 0.002 0.000 0.220 206 G HA3 -0.215 3.746 3.960 0.002 0.000 0.220 206 G C 1.619 176.577 174.900 0.095 0.000 1.136 206 G CA 1.000 46.178 45.100 0.131 0.000 0.759 206 G HN 0.609 nan 8.290 nan 0.000 0.562 207 G N 0.818 109.706 108.800 0.147 0.000 2.462 207 G HA2 -0.158 3.803 3.960 0.002 0.000 0.220 207 G HA3 -0.158 3.803 3.960 0.002 0.000 0.220 207 G C 1.761 176.710 174.900 0.082 0.000 1.121 207 G CA 0.777 45.955 45.100 0.130 0.000 0.758 207 G HN 0.460 nan 8.290 nan 0.000 0.559 208 L N 0.460 121.720 121.223 0.061 0.000 2.046 208 L HA -0.081 4.260 4.340 0.002 0.000 0.208 208 L C 3.365 180.245 176.870 0.016 0.000 1.077 208 L CA 1.187 56.044 54.840 0.029 0.000 0.747 208 L CB -0.382 41.676 42.059 -0.001 0.000 0.896 208 L HN 0.297 nan 8.230 nan 0.000 0.432 209 A N -0.415 122.403 122.820 -0.004 0.000 1.929 209 A HA -0.180 4.142 4.320 0.002 0.000 0.216 209 A C 1.914 179.510 177.584 0.021 0.000 1.176 209 A CA 1.594 53.629 52.037 -0.004 0.000 0.628 209 A CB -0.407 18.576 19.000 -0.029 0.000 0.816 209 A HN 0.344 nan 8.150 nan 0.000 0.444 210 D N 0.349 120.771 120.400 0.036 0.000 2.117 210 D HA -0.129 4.512 4.640 0.002 0.000 0.197 210 D C 1.929 178.253 176.300 0.040 0.000 0.987 210 D CA 1.077 55.102 54.000 0.042 0.000 0.829 210 D CB -0.375 40.459 40.800 0.056 0.000 0.961 210 D HN 0.450 nan 8.370 nan 0.000 0.460 211 L N 0.720 121.969 121.223 0.043 0.000 2.046 211 L HA -0.136 4.206 4.340 0.002 0.000 0.208 211 L C 2.561 179.455 176.870 0.040 0.000 1.077 211 L CA 1.078 55.944 54.840 0.042 0.000 0.747 211 L CB -0.410 41.676 42.059 0.045 0.000 0.896 211 L HN -0.025 nan 8.230 nan 0.000 0.432 212 A N -0.202 122.640 122.820 0.036 0.000 1.933 212 A HA -0.270 4.051 4.320 0.002 0.000 0.218 212 A C 2.276 179.877 177.584 0.028 0.000 1.175 212 A CA 1.905 53.962 52.037 0.034 0.000 0.628 212 A CB -0.522 18.496 19.000 0.030 0.000 0.814 212 A HN 0.502 nan 8.150 nan 0.000 0.444 213 E N -0.176 120.039 120.200 0.025 0.000 2.077 213 E HA -0.222 4.129 4.350 0.002 0.000 0.193 213 E C 2.186 178.802 176.600 0.026 0.000 0.989 213 E CA 1.114 57.527 56.400 0.022 0.000 0.800 213 E CB -0.119 29.593 29.700 0.021 0.000 0.746 213 E HN 0.617 nan 8.360 nan 0.000 0.452 214 R N 0.004 120.522 120.500 0.030 0.000 2.120 214 R HA -0.110 4.231 4.340 0.002 0.000 0.234 214 R C 2.452 178.771 176.300 0.032 0.000 1.123 214 R CA 1.242 57.360 56.100 0.030 0.000 0.975 214 R CB -0.220 30.098 30.300 0.031 0.000 0.866 214 R HN 0.120 nan 8.270 nan 0.000 0.446 215 V N 0.238 120.174 119.914 0.036 0.000 2.287 215 V HA -0.198 3.924 4.120 0.002 0.000 0.248 215 V C 2.402 178.521 176.094 0.042 0.000 1.053 215 V CA 2.209 64.533 62.300 0.040 0.000 1.027 215 V CB -0.947 30.903 31.823 0.045 0.000 0.646 215 V HN 0.551 nan 8.190 nan 0.000 0.447 216 G N -0.935 107.889 108.800 0.040 0.000 2.432 216 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 216 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 216 G C 1.832 176.762 174.900 0.050 0.000 1.135 216 G CA 1.145 46.274 45.100 0.048 0.000 0.767 216 G HN 0.512 nan 8.290 nan 0.000 0.550 217 S N 0.162 115.885 115.700 0.037 0.000 2.383 217 S HA -0.078 4.394 4.470 0.002 0.000 0.227 217 S C 2.353 176.972 174.600 0.031 0.000 1.026 217 S CA 1.291 59.511 58.200 0.033 0.000 0.981 217 S CB -0.144 63.072 63.200 0.026 0.000 0.818 217 S HN 0.367 nan 8.310 nan 0.000 0.472 218 R N 1.455 121.972 120.500 0.029 0.000 2.081 218 R HA 0.071 4.412 4.340 0.002 0.000 0.235 218 R C 1.899 178.213 176.300 0.023 0.000 1.131 218 R CA 1.259 57.372 56.100 0.022 0.000 0.960 218 R CB -1.033 29.279 30.300 0.019 0.000 0.856 218 R HN 0.317 nan 8.270 nan 0.000 0.436 219 L N 0.809 122.055 121.223 0.039 0.000 2.042 219 L HA -0.120 4.221 4.340 0.002 0.000 0.210 219 L C 2.504 179.395 176.870 0.036 0.000 1.076 219 L CA 2.215 57.080 54.840 0.042 0.000 0.749 219 L CB -0.604 41.515 42.059 0.101 0.000 0.893 219 L HN 0.382 nan 8.230 nan 0.000 0.432 220 E N -0.237 119.998 120.200 0.059 0.000 2.118 220 E HA -0.163 4.188 4.350 0.002 0.000 0.195 220 E C 1.115 177.728 176.600 0.022 0.000 0.992 220 E CA 0.445 56.877 56.400 0.053 0.000 0.804 220 E CB 0.042 29.777 29.700 0.059 0.000 0.741 220 E HN 0.328 nan 8.360 nan 0.000 0.458 224 A N 0.355 123.163 122.820 -0.019 0.000 2.206 224 A HA 0.044 4.366 4.320 0.002 0.000 0.211 224 A C 2.004 179.582 177.584 -0.010 0.000 1.158 224 A CA 0.730 52.762 52.037 -0.009 0.000 0.761 224 A CB -0.304 18.696 19.000 0.001 0.000 0.801 224 A HN 0.346 nan 8.150 nan 0.000 0.473 225 R N -0.696 119.794 120.500 -0.016 0.000 2.173 225 R HA 0.202 4.543 4.340 0.002 0.000 0.208 225 R C 1.251 177.542 176.300 -0.015 0.000 1.035 225 R CA 0.650 56.742 56.100 -0.013 0.000 1.004 225 R CB -0.641 29.650 30.300 -0.015 0.000 0.917 225 R HN 0.436 nan 8.270 nan 0.000 0.462 226 V N 0.000 119.901 119.914 -0.022 0.000 2.409 226 V HA 0.000 4.121 4.120 0.002 0.000 0.244 226 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 226 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556